1,2-Di-(13-methyltetradecanoyl)-3-(13-methyltetradecyl)glycerol
| Internal ID | bf61cdb9-f230-4949-939b-1a54799216a3 |
| Taxonomy | Lipids and lipid-like molecules > Glycerolipids > Triradylcglycerols > Alkyldiacylglycerols |
| IUPAC Name | [2-(13-methyltetradecanoyloxy)-3-(13-methyltetradecoxy)propyl] 13-methyltetradecanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C48H94O5/c1-43(2)35-29-23-17-11-7-8-16-22-28-34-40-51-41-46(53-48(50)39-33-27-21-15-10-13-19-25-31-37-45(5)6)42-52-47(49)38-32-26-20-14-9-12-18-24-30-36-44(3)4/h43-46H,7-42H2,1-6H3 |
| InChI Key | KVQANZNUZBQHOF-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C48H94O5 |
| Molecular Weight | 751.30 g/mol |
| Exact Mass | 750.71012609 g/mol |
| Topological Polar Surface Area (TPSA) | 61.80 Ų |
| XlogP | 19.80 |
| Atomic LogP (AlogP) | 15.30 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 42 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9388 | 93.88% |
| Caco-2 | - | 0.7735 | 77.35% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8249 | 82.49% |
| OATP2B1 inhibitior | + | 0.5706 | 57.06% |
| OATP1B1 inhibitior | + | 0.9280 | 92.80% |
| OATP1B3 inhibitior | + | 0.9443 | 94.43% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9643 | 96.43% |
| P-glycoprotein inhibitior | + | 0.6623 | 66.23% |
| P-glycoprotein substrate | - | 0.7823 | 78.23% |
| CYP3A4 substrate | + | 0.5450 | 54.50% |
| CYP2C9 substrate | + | 0.5955 | 59.55% |
| CYP2D6 substrate | - | 0.8713 | 87.13% |
| CYP3A4 inhibition | - | 0.9015 | 90.15% |
| CYP2C9 inhibition | - | 0.8503 | 85.03% |
| CYP2C19 inhibition | - | 0.8439 | 84.39% |
| CYP2D6 inhibition | - | 0.9478 | 94.78% |
| CYP1A2 inhibition | - | 0.8988 | 89.88% |
| CYP2C8 inhibition | - | 0.9027 | 90.27% |
| CYP inhibitory promiscuity | - | 0.9626 | 96.26% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5723 | 57.23% |
| Carcinogenicity (trinary) | Non-required | 0.5494 | 54.94% |
| Eye corrosion | - | 0.5937 | 59.37% |
| Eye irritation | - | 0.6187 | 61.87% |
| Skin irritation | - | 0.8784 | 87.84% |
| Skin corrosion | - | 0.9927 | 99.27% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5355 | 53.55% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | - | 0.5467 | 54.67% |
| skin sensitisation | - | 0.8114 | 81.14% |
| Respiratory toxicity | - | 0.7667 | 76.67% |
| Reproductive toxicity | - | 0.8667 | 86.67% |
| Mitochondrial toxicity | - | 0.9375 | 93.75% |
| Nephrotoxicity | + | 0.5665 | 56.65% |
| Acute Oral Toxicity (c) | III | 0.6393 | 63.93% |
| Estrogen receptor binding | + | 0.7105 | 71.05% |
| Androgen receptor binding | - | 0.8707 | 87.07% |
| Thyroid receptor binding | - | 0.6180 | 61.80% |
| Glucocorticoid receptor binding | - | 0.5611 | 56.11% |
| Aromatase binding | - | 0.5371 | 53.71% |
| PPAR gamma | + | 0.5434 | 54.34% |
| Honey bee toxicity | - | 0.9459 | 94.59% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5924 | 59.24% |
| Fish aquatic toxicity | + | 0.8845 | 88.45% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.58% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.90% | 96.09% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 93.21% | 97.29% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.73% | 98.95% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 88.36% | 92.50% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 88.32% | 85.94% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 86.73% | 98.03% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 86.15% | 93.31% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.91% | 93.56% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 85.53% | 95.17% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 83.01% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.95% | 96.47% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.61% | 100.00% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 82.57% | 87.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.76% | 96.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.09% | 91.19% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.75% | 90.71% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 80.43% | 92.95% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.30% | 94.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.12% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 90891834 |
| LOTUS | LTS0049615 |
| wikiData | Q104170640 |